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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Chlorine Para-Substitution of 1-Phenylethanol: Resonant Photoionization Spectroscopy and Quantum Chemical Calculations of Hydrated and Diastereomeric Complexes
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Chlorine Para-Substitution of 1-Phenylethanol: Resonant Photoionization Spectroscopy and Quantum Chemical Calculations of Hydrated and Diastereomeric Complexes

机译：1-苯基乙醇的氯对位取代：水合和非对映异构体的共振光电离光谱和量子化学计算

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摘要

The conformational landscape of (S)-1-(4-chlorophenyl)ethanol, its monohydrated complex, and its diastereomeric adducts with Rand S-butan-2-ol, have been investigated by resonant two-photon ionization (R2PI) spectroscopy coupled with time-of-flight mass spectrometry. Theoretical calculations at the D-B3LYP/6-31++G** level of theory have been performed to assist in the interpretation of the spectra and in the assignment of the structures. The R2PI spectra and the predicted structures have been compared with those obtained on the analogous non-halogenated and fluorinated systems, i.e., (R)-1-phenylethanol and (S)-1-(4-fluorophenypethanol, respectively. It appears that the presence of chlorine atom in the para position of the aromatic ring does not influence the overall geometry of bare molecule and its complexes with respect to the non halogenated analogous systems. Anyway, it affects the electron density in the pi system, and in turn the strength of OH center dot center dot center dot pi and CH center dot center dot center dot pi interactions. A spectral chiral discrimination is evident from the R2PI spectra of the diastereomeric adducts of (S)-1-(4-chlorophenyl)ethanol with the two enantiomers of butan-2-ol.
机译：（S）-1-（4-氯苯基）乙醇，其一水合物和其与R-S-butan-2-ol的非对映异构加合物的构象构象已通过共振双光子电离（R2PI）光谱结合飞行时间质谱。在D-B3LYP / 6-31 ++ G **的理论水平上进行了理论计算，以帮助光谱的解释和结构的分配。已将R2PI光谱和预测的结构与在类似的非卤代和氟化系统（分别为（R）-1-苯基乙醇和（S）-1-（4-氟苯乙醇）上获得的那些相比较。芳环对位的氯原子的存在不会影响裸分子及其配合物（相对于非卤代类似体系）的整体几何结构，反而会影响pi体系中的电子密度，进而影响强度（S）-1-（4-氯苯基）乙醇与两种非对映异构体加成物的R2PI光谱表明，手性的光谱区分明显丁-2-醇的对映体。

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